相关论文: Bruce-Vincent transference numbers from molecular …
Continuous-time birth-death-shift (BDS) processes are frequently used in stochastic modeling, with many applications in ecology and epidemiology. In particular, such processes can model evolutionary dynamics of transposable elements -…
Precision measurements of neutron properties, like its permanent electric dipole moment, rely on understanding complex experimental setups in detail. We show how the properties of stored and transported ultracold neutron ensembles can be…
Conventional approaches for simulating steady-state distributions of particles under diffusive and advective transport at high P\'eclet numbers involve solving the diffusion and advection equations in at least two dimensions. Here, we…
The Poisson-Nernst-Planck (PNP) equations are fundamental for modeling ion transport in electrochemical systems, capturing the intricate interplay of concentration gradients, electric fields, and ion fluxes essential for applications such…
(abridged) Context: The ratio of kinematic viscosity to thermal diffusivity, the Prandtl number, is much smaller than unity in stellar convection zones. Aims: To study the statistics of convective flows and energy transport as functions of…
Recently, an analytical expression for the system size dependence and direction-dependence of self-diffusion coefficients for neat liquids due to hydrodynamic interactions has been derived for molecular dynamics (MD) simulations using…
During a crossover via a switching mechanism from one 2-body potential to another as might be applied in modeling (chemical) reactions in the vicinity of bond formation, energy violations would occur due to finite step size which determines…
We develop a general methodology for the inclusion of variable surface tension into a Volume-of-Fluid based Navier-Stokes solver. This new numerical model provides a robust and accurate method for computing the surface gradients directly by…
It is shown that a cluster expansion technique, which is usually applied in the high-temperature regime to calcutate virial coefficients, can be applied to evaluate the superfluid transition temperature of the BCS-BEC crossover \`a la Lee…
Energy transfer mechanisms for vortex shedding behind a 2D cylinder at a Reynolds number of Re=100 are investigated. We first characterize the energy balances achieved by the true cylinder flow -- both for the flow as a whole and for each…
We propose an improved viscosity model accounting for experiments of emulsions of two immiscible liquids at arbitrary volume fractions and low shear rates. The model is based on a recursive-differential method formulated in terms of the…
Several algorithms have been used for mass transfer between particles undergoing advective and macro-dispersive random walks. The mass transfer between particles is required for general reactions on, and among, particles. The mass transfer…
A calculation method for engine temperatures is presented. Special focus is placed on the transient and scattering boundary conditions within the combustion chamber, including fired and coasting conditions, as well as the dynamic heat…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path…
Turbulent flows under transcritical conditions are present in regenerative cooling systems of rocker engines and extraction processes in chemical engineering. The turbulent flows and the corresponding heat transfer phenomena in these…
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
To simulate non-equilibrium compressible flows, a new discrete Boltzmann model, discrete Ellipsoidal Statistical(ES)-BGK model, is proposed. Compared with the original discrete BGK model, the discrete ES-BGK has a flexible Prandtl number.…
A consistent kinetic modeling and discretization strategy for compressible flows across all Prandtl numbers and specific heat ratios is developed using the quasi-equilibrium approach within two of the most widely used double-distribution…